1-(Cyanomethyl)-4-(2-fluorophenyl)piperazine | 112822-54-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-(Cyanomethyl)-4-(2-fluorophenyl)piperazine
• 英文别名: 2-[4-(2-fluorophenyl)piperazin-1-yl]acetonitrile
• CAS: 112822-54-5
• 化学式: C₁₂H₁₄FN₃
• mdl: MFCD09906909
• 分子量: 219.262
• InChiKey: PFUDTJHWRKGPOE-UHFFFAOYSA-N

物化性质

• 熔点：
  70-72 °C
• 沸点：
  345.2±42.0 °C(Predicted)
• 密度：
  1.166±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  30.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(Cyanomethyl)-4-(2-fluorophenyl)piperazine 在 lithium aluminium tetrahydride 作用下， 以 乙醚 、 乙醇 为溶剂， 反应 0.5h， 生成 5-Acetyl-4-{2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-ethylamino}-2-methyl-6-phenyl-2H-pyridazin-3-one
  参考文献：
  名称：

  Phenylpiperazinylalkylamino Substituted Pyridazinones as Potent α₁ Adrenoceptor Antagonists

  摘要：

  QSAR models have been used for designing a series of compounds characterized by a N-phenylpiperazinylalkylamino moiety linked to substituted pyridazinones, which have been synthesized. Measurements of the binding affinities of the new compounds toward the alpha (1a)-, alpha (1b)-, and alpha (1d)-AR cloned subtypes as well as the 5-HT1A receptor have been done validating, at least in part, the estimations of the theoretical models. This study provides insight into the structure activity relationships of the alpha (1)-ARs ligands and their alpha (1)-AR/5-HT1A selectivity.

  DOI：

  10.1021/jm0009336
• 作为产物：
  描述：

  氯乙腈 、 1-(2-氟苯基)哌嗪 在 碳酸氢钠 作用下， 以 苯 为溶剂， 以76%的产率得到1-(Cyanomethyl)-4-(2-fluorophenyl)piperazine
  参考文献：
  名称：

  Furo(3,4-d)pyrimidine-2,4-dione derivatives and intermediates thereof

  摘要：

  描述了呋[3,4-d]嘧啶-2,4-二酮衍生物及其脲中间体的合成。这些新颖的脲中间体和呋[3,4-d]嘧啶-2,4-二酮衍生物是一般性的血管扩张剂和降压药物。这些化合物可用作心血管药物。

  公开号：

  US04703120A1

文献信息

• Furo (3,4-d) pyrimidine-2, 4-dione derivatives and intermediates thereof
  申请人：ORTHO PHARMACEUTICAL CORPORATION

  公开号：EP0244175A2

  公开（公告）日：1987-11-04

  The synthesis of furo[3,4-d]pyrimidine-2,4-dione derivatives and their urea intermediates is described. The novel urea intermediates and furo[3,4-d]pyrimidine-2,4-dione derivatives are general vasodilating agents and antihypertensive agents. The compounds are useful as cardiovascular agents.

  介绍了呋喃并[3,4-d]嘧啶-2,4-二酮衍生物及其脲中间体的合成。 新型脲中间体和呋喃并[3,4-d]嘧啶-2,4-二酮衍生物是一般的血管扩张剂和降压药。 这些化合物可用作心血管药物。
• US4703120A
  申请人：——

  公开号：US4703120A

  公开（公告）日：1987-10-27
• Phenylpiperazinylalkylamino Substituted Pyridazinones as Potent α₁ Adrenoceptor Antagonists
  作者：Daniela Barlocco、Giorgio Cignarella、Vittorio Dal Piaz、M. Paola Giovannoni、Pier G. De Benedetti、Francesca Fanelli、Federica Montesano、Elena Poggesi、Amedeo Leonardi

  DOI：10.1021/jm0009336

  日期：2001.7.1

  QSAR models have been used for designing a series of compounds characterized by a N-phenylpiperazinylalkylamino moiety linked to substituted pyridazinones, which have been synthesized. Measurements of the binding affinities of the new compounds toward the alpha (1a)-, alpha (1b)-, and alpha (1d)-AR cloned subtypes as well as the 5-HT1A receptor have been done validating, at least in part, the estimations of the theoretical models. This study provides insight into the structure activity relationships of the alpha (1)-ARs ligands and their alpha (1)-AR/5-HT1A selectivity.
• Furo(3,4-d)pyrimidine-2,4-dione derivatives and intermediates thereof
  申请人：Ortho Pharmaceutical Corporation

  公开号：US04703120A1

  公开（公告）日：1987-10-27

  The synthesis of furo[3,4-d]pyrimidine-2,4-dione derivatives and their urea intermediates is described. The novel urea intermediates and furo[3,4-d]pyrimidine-2,4-dione derivatives are general vasodilating agents and anti-hypertensive agents. The compounds are useful as cardiovascular agents.

  描述了呋[3,4-d]嘧啶-2,4-二酮衍生物及其脲中间体的合成。这些新颖的脲中间体和呋[3,4-d]嘧啶-2,4-二酮衍生物是一般性的血管扩张剂和降压药物。这些化合物可用作心血管药物。